1 research outputs found
Finite size calculations for point defects
341-344<span style="font-size:14.0pt;line-height:
115%;font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" color:black;mso-ansi-language:en-in;mso-fareast-language:en-in;mso-bidi-language:="" hi"="" lang="EN-IN">A method for calculating the defect parameters for point defects in ionic
crystals is presented. Defect energies are calculated for finite size crystals
and finite size scaling is used to obtain infinite size defect parameters. The
method has been demonstrated by using sodium chloride as an example.</span